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CHEMDIV-ZINC06034315

 MMsINC code: MMs00997850
Type: Neutral
Formula: C23H31N3O3S
SMILES:   S(=O)(=O)(NCC1CCC(CC1)C(=O)NCc1ncccc1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C23H31N3O3S/c1-16-12-17(2)22(18(3)13-16)30(28,29)26-14-19-7-9-20(10-8-19)23(27)25-15-21-6-4-5-11-24-21/h4-6,11-13,19-20,26H,7-10,14-15H2,1-3H3,(H,25,27)/t19-,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.585 g/mol  logS: -3.6417  SlogP: 3.67436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147804  Sterimol/B1: 2.24937  Sterimol/B2: 2.52091  Sterimol/B3: 6.30681
  Sterimol/B4: 10.0558  Sterimol/L: 16.4866 
 
 Surface and Volume Properties
  Accessible surface: 719.419  Positive charged surface: 470.021  Negative charged surface: 249.398  Volume: 414.875
  Hydrophobic surface: 613.228  Hydrophilic surface: 106.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.